Hi, I've found this Trello card ( https://trello.com/c/2eIu6SBa/49-autodock-integration). Do you have more information about it? best, On Mon, Dec 28, 2015 at 4:33 PM Björn Grüning <bjoern.gruening@gmail.com> wrote:
Hi,
yes we had some idea, but nothing materialised so far. We started with the visualisation, because this was more fun :)
Have a look at this board for more ideas: https://trello.com/b/t9Wr8lSY/chemicaltoolbox
Ciao, Bjoern
Am 28.12.2015 um 19:29 schrieb Léo Biscassi:
Hi Bjorn, thanks for reply. Would be great idea join forces in this project. How do you plan extend ChemicalToolBoX with docking? I would like to know more details.
Att.
On Mon, Dec 28, 2015 at 4:09 PM Björn Grüning <bjoern.gruening@gmail.com
wrote:
Hi Léo,
idneed we have a small community that is bringing Cheminformatics into the Galaxy. It's called ChemicalToolBox and is located here:
https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox
We have all the basic stuff for manipulating checmical structure files, fingerprint search, pharmacophore searches and so on. Also we did all the basic work on datatypes and packages. Our last addition was to integrate a PDB visulalisation (NGL) based on WebGL. This one is used to visualise our structures directly in Galaxy.
We have also a trello board with more ideas and plans what we would like to add and Vina is one of the ig targets :) Would be great if we can join forces here!
We also maintain a Galaxy Flavour (Galaxy Docker Image about Cheminformatics) that we would love to extend with Docking.
Thanks for letting us know and looking forward to join forces here! Bjoern
Am 28.12.2015 um 18:58 schrieb Léo Biscassi:
Hi folks,
I've been developing Galaxy tools for docking protein-compounds. My docking program is Autodock Vina. In [1] is my repository.
I'm writing here for two purpose: 1) Is there someone working in this way? I've found the project [2]. 2) I would like to share these tools to Galaxy project. Are they welcome for Galaxy project? Let me know the best practices for developing tools to be shared in Galaxy project.
[1] https://github.com/leobiscassi/galaxy_tools [2] https://toolshed.g2.bx.psu.edu/
Thanks for any help.
Att.
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